Information card for entry 7203101

Structure parameters

• Formula: C11 H13 N3 O4
• Calculated formula: C11 H13 N3 O4
• SMILES: Oc1ccccc1C(=O)[O-].O=C1NC(N)=[N+](C1)C
• Title of publication: Recognition of creatinine by weak aromatic acids in solid phase along with their supramolecular network
• Authors of publication: Goswami, Shyamaprosad; Jana, Subrata; Hazra, Anita; Fun, Hoong-Kun; Anjum, Shazia; Atta-ur-Rahman
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 712 - 718
• a: 7.6782 ± 0.001 Å
• b: 12.4991 ± 0.0016 Å
• c: 12.4268 ± 0.0016 Å
• α: 90°
• β: 101.005 ± 0.002°
• γ: 90°
• Cell volume: 1170.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No